N-ethyl-4-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 584782
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H22N6O3/c1-4-25(11-15-22-16(28-24-15)9-12(2)3)19(27)13-10-21-17(23-18(13)26)14-7-5-6-8-20-14/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,23,26)
• InChIKey: CGZSDSKIXIHHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.09
• LOG S: -2.92
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 114.4759 cm^3
• 极化性: 38.93339 Å^3
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.606571
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7536776
• LogD (pH = 7.4): 3.7534506
• Log P: 3.7537131